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. Author manuscript; available in PMC: 2011 Mar 29.
Published in final edited form as: Biometals. 2009 Apr 9;22(4):565–571. doi: 10.1007/s10534-009-9237-0

Table 1.

1H- and 13C-NMR chemical shifts for petrobactin-SO3 and petrobactin from M. aquaeolei VT8 in d6-DMSO

graphic file with name nihms280043t1.jpg
Position Petrobactin-SO3
(this work) δH (J(Hz))		 Petrobactin-SO3 (Hickford et al. 2004) δH (J(Hz)) Petrobactin (this work)
δH (J(Hz))		 Petrobactin (Bergeron et al. 2003)
δH (J(Hz))
1 na na na na
1′ na na (1 = 1′) (1 = 1′)
2 7.26 d (2.0) 7.27 d (2.0) 7.27d (2.0) 7.28 d (2.1)
2′ na na (2 = 2′) (2 = 2′)
3 na na na na
3′ na na (3 = 3′) (3 = 3′)
4 na na na na
4′ na na (4 = 4′) (4 = 4′)
5 6.76 d (8.5) 6.76 d (8.5) 6.76 d (8.0) 6.76 d (8.3)
5′ 6.76 d (8.5) 6.76 d (8.5) (5 = 5′) (5 = 5′)
6 7.17 dd (2.0, 8.0) 7.18 dd (2.0, 8.5) 7.18 dd (2.0, 8.0) 7.18
6′ 6.71 d (8.0) 6.72 d (8.5) (6 = 6′) (6 = 6′)
7 na na na na
7′ na na (7 = 7′) (7 = 7′)
8, 8′ 3.27 3.27 3.28 3.28
9 1.79 1.80 1.80 1.80
9′ 1.79 1.80 (9 = 9′) (9 = 9′)
10 2.89 2.89 2.89 2.90
10′ 3.12 3.12 (10 = 10′) (10 = 10′)
11, 11′ 2.89 2.89 2.89 2.90
12, 12′ 1.56 1.56 1.42 1.42
13, 13′ 1.43 1.43 1.55 1.55
14, 14′ 3.03 3.04 3.04 3.04
15, 15′ na na na na
16, 16′ 2.50 2.50 d (15) 2.50/ 2.59 2.50/ 2.59
2.57 dd (4.5, 15) 2.58 dd (4, 15) d (15) d (14.3)
17 na na na na
18 na na na na
N1 8.30 t (6) 8.31 t (6) 8.31 t (6.0) 8.30 t (5.7)
N1′ 8.18 t (6) 8.19 t (6) (N1 = N1′) (N1 = N1′)
N2 8.21 8.27 8.37 8.37
N2′ 8.19 8.23 (N2 = N2′) (N2 = N2′)
N3, N3′ 7.99 t (5.5) 7.99 t (5) 7.99 t (6.0) 7.89 t (5.6)
OH(3) 9.12 9.12 9.12 9.10
OH (3′) 11.22 s 11.23 s (OH3 = OH3′) (OH3 = OH3′)
OH (4, 4′) 9.16, 9.53 9.16, 9.54 9.55 9.53

Atom numbering is shown in (1) and (2) above